(6R,7R)-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H25FN4O6S2 — CID 69467926

About (6R,7R)-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69467926) has the molecular formula C28H25FN4O6S2 and a molecular weight of 596.66 g/mol. Its IUPAC name is (6R,7R)-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 69467926
• Molecular Formula: C28H25FN4O6S2
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.12
• IUPAC Name: (6R,7R)-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CN1CC/C(=C\C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4ccc(F)cc4)[C@H]3SC2)C1=O)Nc1ccccc1
• InChI: InChI=1S/C28H25FN4O6S2/c29-18-6-8-20(9-7-18)40-15-22(35)31-23-26(37)33-24(28(38)39)17(14-41-27(23)33)12-16-10-11-32(25(16)36)13-21(34)30-19-4-2-1-3-5-19/h1-9,12,23,27H,10-11,13-15H2,(H,30,34)(H,31,35)(H,38,39)/b16-12+/t23-,27-/m1/s1
• InChIKey: JDFZPLARJSBXRK-YOUKMRLMSA-N
• XLogP: 2.45
• TPSA: 136.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69467926) is (6R,7R)-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CN1CC/C(=C\C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4ccc(F)cc4)[C@H]3SC2)C1=O)Nc1ccccc1.

What is the InChIKey of (6R,7R)-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JDFZPLARJSBXRK-YOUKMRLMSA-N. The full InChI is InChI=1S/C28H25FN4O6S2/c29-18-6-8-20(9-7-18)40-15-22(35)31-23-26(37)33-24(28(38)39)17(14-41-27(23)33)12-16-10-11-32(25(16)36)13-21(34)30-19-4-2-1-3-5-19/h1-9,12,23,27H,10-11,13-15H2,(H,30,34)(H,31,35)(H,38,39)/b16-12+/t23-,27-/m1/s1.

What are the key properties of (6R,7R)-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 596.66 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(E)-[1-(2-anilino-2-oxoethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 69467926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).